[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate

C32H40O10 — CID 90645363

IUPAC[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
SMILESCO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\CO)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C
InChIInChI=1S/C32H40O10/c1-16-13-31-27(36)17(2)24(39-18(3)34)22-23(30(22,5)6)26(38-7)25(41-29(37)20-11-9-8-10-12-20)21(15-33)14-32(31,42-31)28(16)40-19(4)35/h8-12,14,16-17,22-26,28,33H,13,15H2,1-7H3/b21-14+/t16-,17+,22-,23+,24-,25+,26+,28-,31-,32-/m0/s1
InChIKeyAKGWHNMLBFIDGN-FGDOTZCFSA-N
MW584.66 g/mol
LogP3.05
Rot. Bonds6

About [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate

[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate (PubChem CID 90645363) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
PubChem CID90645363
Molecular FormulaC32H40O10
Molecular Weight584.66 g/mol
Exact Mass584.26
IUPAC Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
SMILESCO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\CO)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C
InChIInChI=1S/C32H40O10/c1-16-13-31-27(36)17(2)24(39-18(3)34)22-23(30(22,5)6)26(38-7)25(41-29(37)20-11-9-8-10-12-20)21(15-33)14-32(31,42-31)28(16)40-19(4)35/h8-12,14,16-17,22-26,28,33H,13,15H2,1-7H3/b21-14+/t16-,17+,22-,23+,24-,25+,26+,28-,31-,32-/m0/s1
InChIKeyAKGWHNMLBFIDGN-FGDOTZCFSA-N
XLogP3.05
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate (CID 90645363) is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate is CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\CO)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
The InChIKey is AKGWHNMLBFIDGN-FGDOTZCFSA-N. The full InChI is InChI=1S/C32H40O10/c1-16-13-31-27(36)17(2)24(39-18(3)34)22-23(30(22,5)6)26(38-7)25(41-29(37)20-11-9-8-10-12-20)21(15-33)14-32(31,42-31)28(16)40-19(4)35/h8-12,14,16-17,22-26,28,33H,13,15H2,1-7H3/b21-14+/t16-,17+,22-,23+,24-,25+,26+,28-,31-,32-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate?
[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate has a molecular weight of 584.66 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate is sourced from PubChem (CID 90645363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).